Details

Autor(en) / Beteiligte

• Meng, Yu
• Ying, Linbin
• Tao, Yani
• Ma, Liang
• Li, Baoning
• Xing, Yan
• Liu, Xiaoyan
• Ma, Yajun
• Wen, Xiaodong

Titel

DFT Study on Effect of Metal Type and Coordination Environment on CO 2 ECR to C 1 Products over M-N-C Catalysts

Ist Teil von

• Langmuir, 2024-05, Vol.40 (20), p.10663-10675

Ort / Verlag

United States

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Electrocatalytic reduction (ECR) of CO to chemical products is an important carbon emission reduction method. This work uses DFT to study the stability of N-doped graphene-supported four metal single-atom catalysts (M-N-C) and the effects of the coordination environment and metal centers on the selectivity of CO ECR to C products. The results show that Fe, Co, Ni, and Cu have good stability. The coordination environment has a significant modulating effect on product selectivity, and the change of the number of ligand nitrogen atoms will affect the size of the potential-limiting step of each product. When the number of nitrogen ligands is the same, the different metal centers of the M-N-C catalyst have a significant effect on the selectivity of different products. In addition, the introduction of nitrogen atom ligands can adjust the electronic structure of the graphene-supported metal center, increase the d-band center of most metals, and improve the reaction activity.